Benzenepropanoic acid, b-(nitromethyl)-, methyl ester

HCID 10537045CAS 34687-03-1

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Basic information

Standard SMILES: COC(=O)CC(C[N+](=O)[O-])c1ccccc1
InChIKey: ZJFQGMLHRHGKEV-UHFFFAOYSA-N
Molecular formula: C11H13NO4
Average molar mass: 223.22 g/mol

Names & identifiers

Preferred name: Benzenepropanoic acid, b-(nitromethyl)-, methyl ester
IUPAC: methyl 4-nitro-3-phenylbutanoate
English name: β-(NitroMethyl)benzenepropanoic Acid Methyl Ester
Molecular formula: C11H13NO4
Molecular weight: 223.23

Names & synonyms

34687-03-1RefChem:563639BENZENEPROPANOIC ACID, B-(NITROMETHYL)-, METHYL ESTER696-117-5methyl 4-nitro-3-phenylbutanoatebeta-(Nitromethyl)benzenepropanoic Acid Methyl Esterb-(Nitromethyl)benzenepropanoic Acid Methyl EsterMethyl 4-Nitro-3-phenylbutanoate; Methyl 4-Nitro-3-phenylbutyrateSCHEMBL698333methyl4-nitro-3-phenylbutanoateZJFQGMLHRHGKEV-UHFFFAOYSA-ZJFQGMLHRHGKEV-UHFFFAOYSA-N

Show more names

β-(Nitromethyl)benzenepropanoic Acid Methyl EsterBenzenepropanoic acid, β-(nitromethyl)-, methyl esterβ-(Nitromethyl)benzenepropanoic Acid Methyl Ester, CAS 34687-03-1

JBA68703AKOS0331993724-Nitro-3-phenylbutyric acid methyl ester4-nitro-3-phenyl-butyric acid methyl ester4-nitro-3-phenylbutanoic acid methyl esterCS-0257251EN300-66694Z1065614094

Database identifiers

CAS: 34687-03-1
PubChem CID: 10537045
EC Number: 696-117-5
Nikkaji: J1.738.622K

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 243

Physicochemical properties

Melting point: 37 °C · 37 °C
Boiling point: 346 · 346.0±35.0 °C(Predicted)
Density: 1.182 · 1.182±0.06 g/cm3(Predicted)
solubility: Chloroform, DCM, DMSO, Ethyl Acetate
pka: 7.83 · 7.83±0.38(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications

Usesβ-(Nitromethyl)benzenepropanoic Acid Methyl Ester is an intermediate in the synthesis of Carphedone (C184315), a GABA derivative that exhibited apparent immunocorrection properties during immunosuppression induced by cyclophosphamide.